Complete and Efficient Graph Transformers for Crystal Material Property Prediction

Understand

Crystal structures are characterized by atomic bases within a primitive unit cell that repeats along a regular lattice throughout 3D space.

• The periodic and infinite nature of crystals poses unique challenges for geometric graph representation learning.
• Specifically, constructing graphs that effectively capture the complete geometric information of crystals and handle chiral crystals remains an unsolved and challenging problem.
• In this paper, we introduce a novel approach that utilizes the periodic patterns of unit cells to establish the lattice-based representation for each atom, enabling efficient and expressive graph representations of crystals.